mirror of https://github.com/lammps/lammps.git
add Fortran wrappers to fortran/lammps.f90
This commit is contained in:
Evangelos Voyiatzis
GitHub
parent
d2539f45ae
commit
915544e76d
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@ -135,6 +135,18 @@ MODULE LIBLAMMPS
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PROCEDURE, PRIVATE :: lmp_gather_bonds_big
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GENERIC :: gather_bonds => lmp_gather_bonds_small, &
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lmp_gather_bonds_big
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PROCEDURE, PRIVATE :: lmp_gather_angles_small
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PROCEDURE, PRIVATE :: lmp_gather_angles_big
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GENERIC :: gather_angles => lmp_gather_angles_small, &
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lmp_gather_angles_big
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PROCEDURE, PRIVATE :: lmp_gather_dihedrals_small
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PROCEDURE, PRIVATE :: lmp_gather_dihedrals_big
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GENERIC :: gather_dihedrals => lmp_gather_dihedrals_small, &
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lmp_gather_dihedrals_big
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PROCEDURE, PRIVATE :: lmp_gather_impropers_small
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PROCEDURE, PRIVATE :: lmp_gather_impropers_big
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GENERIC :: gather_impropers => lmp_gather_impropers_small, &
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lmp_gather_impropers_big
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PROCEDURE, PRIVATE :: lmp_gather_int
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PROCEDURE, PRIVATE :: lmp_gather_double
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GENERIC :: gather => lmp_gather_int, lmp_gather_double
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@ -573,6 +585,24 @@ MODULE LIBLAMMPS
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TYPE(c_ptr), VALUE :: handle, data
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END SUBROUTINE lammps_gather_bonds
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SUBROUTINE lammps_gather_angles(handle, data) BIND(C)
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IMPORT :: c_ptr
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: handle, data
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END SUBROUTINE lammps_gather_angles
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SUBROUTINE lammps_gather_dihedrals(handle, data) BIND(C)
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IMPORT :: c_ptr
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: handle, data
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END SUBROUTINE lammps_gather_dihedrals
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SUBROUTINE lammps_gather_impropers(handle, data) BIND(C)
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IMPORT :: c_ptr
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: handle, data
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END SUBROUTINE lammps_gather_impropers
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SUBROUTINE lammps_gather(handle, name, type, count, data) BIND(C)
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IMPORT :: c_ptr, c_int
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IMPLICIT NONE
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@ -1876,6 +1906,132 @@ CONTAINS
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CALL lammps_gather_bonds(self%handle, Cdata)
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END SUBROUTINE lmp_gather_bonds_big
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! equivalent function to lammps_gather_angles (LAMMPS_SMALLSMALL or SMALLBIG)
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SUBROUTINE lmp_gather_angles_small(self, data)
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CLASS(lammps), INTENT(IN) :: self
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
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INTEGER(c_int), POINTER :: nangles_small
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INTEGER(c_int64_t), POINTER :: nangles_big
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TYPE(c_ptr) :: Cdata
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IF (SIZE_TAGINT /= 4_c_int) THEN
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CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
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'Incompatible integer kind in gather_angles [Fortran/gather_angles]')
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END IF
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IF (ALLOCATED(data)) DEALLOCATE(data)
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IF (SIZE_BIGINT == 4_c_int) THEN
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nangles_small = lmp_extract_global(self, 'nangles')
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ALLOCATE(data(4*nangles_small))
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ELSE
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nangles_big = lmp_extract_global(self, 'nangles')
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ALLOCATE(data(4*nangles_big))
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END IF
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Cdata = C_LOC(data(1))
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CALL lammps_gather_angles(self%handle, Cdata)
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END SUBROUTINE lmp_gather_angles_small
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! equivalent function to lammps_gather_angles (LAMMPS_BIGBIG)
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SUBROUTINE lmp_gather_angles_big(self, data)
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CLASS(lammps), INTENT(IN) :: self
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INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
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INTEGER(c_int64_t), POINTER :: nangles
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TYPE(c_ptr) :: Cdata
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IF (SIZE_TAGINT /= 8_c_int) THEN
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CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
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'Incompatible integer kind in gather_angles [Fortran/gather_angles]')
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END IF
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nangles = lmp_extract_global(self, 'nangles')
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IF (ALLOCATED(data)) DEALLOCATE(data)
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ALLOCATE(data(4*nangles))
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Cdata = C_LOC(data(1))
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CALL lammps_gather_angles(self%handle, Cdata)
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END SUBROUTINE lmp_gather_angles_big
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! equivalent function to lammps_gather_dihedrals (LAMMPS_SMALLSMALL or SMALLBIG)
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SUBROUTINE lmp_gather_dihedrals_small(self, data)
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CLASS(lammps), INTENT(IN) :: self
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
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INTEGER(c_int), POINTER :: ndihedrals_small
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INTEGER(c_int64_t), POINTER :: ndihedrals_big
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TYPE(c_ptr) :: Cdata
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IF (SIZE_TAGINT /= 4_c_int) THEN
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CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
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'Incompatible integer kind in gather_dihedrals [Fortran/gather_dihedrals]')
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END IF
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IF (ALLOCATED(data)) DEALLOCATE(data)
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IF (SIZE_BIGINT == 4_c_int) THEN
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ndihedrals_small = lmp_extract_global(self, 'ndihedrals')
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ALLOCATE(data(5*ndihedrals_small))
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ELSE
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ndihedrals_big = lmp_extract_global(self, 'ndihedrals')
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ALLOCATE(data(5*ndihedrals_big))
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END IF
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Cdata = C_LOC(data(1))
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CALL lammps_gather_dihedrals(self%handle, Cdata)
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END SUBROUTINE lmp_gather_dihedrals_small
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! equivalent function to lammps_gather_dihedrals (LAMMPS_BIGBIG)
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SUBROUTINE lmp_gather_dihedrals_big(self, data)
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CLASS(lammps), INTENT(IN) :: self
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INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
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INTEGER(c_int64_t), POINTER :: ndihedrals
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TYPE(c_ptr) :: Cdata
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IF (SIZE_TAGINT /= 8_c_int) THEN
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CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
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'Incompatible integer kind in gather_dihedrals [Fortran/gather_dihedrals]')
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END IF
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ndihedrals = lmp_extract_global(self, 'ndihedrals')
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IF (ALLOCATED(data)) DEALLOCATE(data)
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ALLOCATE(data(5*ndihedrals))
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Cdata = C_LOC(data(1))
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CALL lammps_gather_dihedrals(self%handle, Cdata)
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END SUBROUTINE lmp_gather_dihedrals_big
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! equivalent function to lammps_gather_impropers (LAMMPS_SMALLSMALL or SMALLBIG)
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SUBROUTINE lmp_gather_impropers_small(self, data)
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CLASS(lammps), INTENT(IN) :: self
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
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INTEGER(c_int), POINTER :: nimpropers_small
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INTEGER(c_int64_t), POINTER :: nimpropers_big
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TYPE(c_ptr) :: Cdata
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IF (SIZE_TAGINT /= 4_c_int) THEN
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CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
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'Incompatible integer kind in gather_impropers [Fortran/gather_impropers]')
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END IF
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IF (ALLOCATED(data)) DEALLOCATE(data)
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IF (SIZE_BIGINT == 4_c_int) THEN
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nimpropers_small = lmp_extract_global(self, 'nimpropers')
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ALLOCATE(data(5*nimpropers_small))
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ELSE
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nimpropers_big = lmp_extract_global(self, 'nimpropers')
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ALLOCATE(data(5*nimpropers_big))
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END IF
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Cdata = C_LOC(data(1))
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CALL lammps_gather_impropers(self%handle, Cdata)
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END SUBROUTINE lmp_gather_impropers_small
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! equivalent function to lammps_gather_impropers (LAMMPS_BIGBIG)
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SUBROUTINE lmp_gather_impropers_big(self, data)
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CLASS(lammps), INTENT(IN) :: self
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INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
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INTEGER(c_int64_t), POINTER :: nimpropers
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TYPE(c_ptr) :: Cdata
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IF (SIZE_TAGINT /= 8_c_int) THEN
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CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
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'Incompatible integer kind in gather_impropers [Fortran/gather_impropers]')
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END IF
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nimpropers = lmp_extract_global(self, 'nimpropers')
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IF (ALLOCATED(data)) DEALLOCATE(data)
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ALLOCATE(data(5*nimpropers))
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Cdata = C_LOC(data(1))
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CALL lammps_gather_impropers(self%handle, Cdata)
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END SUBROUTINE lmp_gather_impropers_big
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! equivalent function to lammps_gather (for int data)
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SUBROUTINE lmp_gather_int(self, name, count, data)
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CLASS(lammps), INTENT(IN) :: self
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